[Wien] Cobalt- Optimization

[Sherif Yehia]

 Dear Björn Hülsen

Thank you very much for giving the right atom position
I thought  that the two equivalent atoms 
at (0,0,0) and (2/3,1/3,1/2) (I must be wrong).
Now I am getting closer to experimental result.


Thank you again for your help
with my best wishes 
Regards

 Sherif Yehia
 
P.S. I will be pay my attention to the format problem
      

--- Björn Hülsen <huelsen at fhi-berlin.mpg.de> wrote:

> Hi,
> 
> I have done the volume optimization for Co a few
> weeks ago and my 
> results are close to the experimental values. You
> can use the standard 
> "vary volume with constant ratio A:B:C" option. But
> I think your struct 
> file is wrong because your energies are about -2786
> Ry and my total 
> energies were around -5573 Ry. So maybe there is one
> Co atom missing in 
> the unit cell.
> Co has a hcp structure with two atoms (that are
> equivalent) at the 
> positions:
> atom 1 at x = 0.333333 y = 0.666666 z = 0.75 and
> atom 2 at x = 0.666666 y = 0.333333 z = 0.25.
> Your lattice parameters are ok.
> 
> Good luck
> Bjoern
> 
> PS It is easier to open the attachment when the file
> ending is present 
> and one has not to guess the format.
> 
> -- 
> Björn Hülsen
> Fritz-Haber-Institut
> Faradayweg 4-6
> 14195 Berlin
> 
> phone:  +49 30 8413-4863
> email:  huelsen at fhi-berlin.mpg.de
> www:    www.fhi-berlin.mpg.de
> 
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